Rational design of Fe/Co-based diatomic catalysts for Li–S batteries by first-principles calculations

Fe/Co-based diatomic catalysts decorated on an N-doped graphene substrate are investigated by first-principles calculations to improve the electrochemical properties of Li–S batteries.Our results demonstrate that Fe CoN8@Gra not only possesses moderate adsorption energies towards Li2Snspecies,but also exhibits superior catalytic activity for both reduction and oxidation reactions of the sulfur cathode.Moreover,the metallic property of the diatomic catalysts can be well maintained after Li2Snadsorption,which could help the sulfur cathode to maintain high conductivity during the whole charge–discharge process.Given these exceptional properties,it is expected that Fe CoN8@Gra could be a promising diatomic catalyst for Li–S batteries and afford insights for further development of advanced Li–S batteries.

Advances in graphene reinforced metal matrix nanocomposites:Mechanisms,processing,modelling,properties and applications

Graphene has been extensively explored to enhance functional and mechanical properties of metalmatrix nanocomposites for wide-range applications due to their superior mechanical,electrical and thermal properties.This article discusses recent advances of key mechanisms,synthesis,manufacture,modelling and applications of graphene metal matrix nanocomposites.The main strengthening mechanisms include load transfer,Orowan cycle,thermal mismatch,and refinement strengthening.Synthesis technologies are discussed including some conventional methods(such as liquid metallurgy,powdermetallurgy,thermal spraying and deposition technology)and some advanced processing methods(such as molecular-level mixing and friction stir processing).Analytical modelling(including phenomenological models,semi-empirical models,homogenization models,and self-consistent model)and numerical simulations(including finite elements method,finite difference method,and boundary element method)have been discussed for understanding the interface bonding and performance characteristics between graphene and different metal matrices(Al,Cu,Mg,Ni).Key challenges in applying graphene as a reinforcing component for the metal matrix composites and the potential solutions as well as prospectives of future development and opportunities are highlighted.